Chemical Components in the PDB

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0X9 : Summary

Code

0X9

One-letter code

R

Molecule name

N~2~-sulfamoyl-L-arginine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-sulfamoyl-L-arginine
OpenEye OEToolkits 1.7.6 (2S)-5-carbamimidamido-2-(sulfamoylamino)pentanoic acid

Formula

C6 H15 N5 O4 S

Formal charge

0

Molecular weight

253.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NC(C(=O)O)CCCNC(=[N@H])N)N
SMILES CACTVS 3.370 NC(=N)NCCC[CH](N[S](N)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CC(C(=O)O)NS(=O)(=O)N)CNC(=N)N
Canonical SMILES CACTVS 3.370 NC(=N)NCCC[C@H](N[S](N)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\N)/NCCC[C@@H](C(=O)O)NS(=O)(=O)N

IUPAC InChI

InChI=1S/C6H15N5O4S/c7-6(8)10-3-1-2-4(5(12)13)11-16(9,14)15/h4,11H,1-3H2,(H,12,13)(H4,7,8,10)(H2,9,14,15)/t4-/m0/s1

IUPAC InChI key

PBEOTCYEZLQJNW-BYPYZUCNSA-N
0X9

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

ARG

Defined at

2012-09-04

Last modified at

2013-08-16

Status

Released

Obsoleted

Not Assigned



0X9 : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O15 O O15 N N N 0 -2.945 1.904 -0.779
2 C14 C C14 N N N 0 -2.036 2.016 0.0090
3 O16 O O16 N N N 0 -1.875 3.163 0.688
4 C13 C C13 S N N 0 -1.088 0.867 0.235
5 N17 N N17 N N N 0 -1.479 -0.262 -0.613
6 S18 S S18 N N N 0 -2.447 -1.459 -0.0040
7 O20 O O20 N N N 0 -1.881 -1.837 1.243
8 N19 N N19 N N N 0 -3.916 -0.774 0.338
9 O21 O O21 N N N 0 -2.67 -2.375 -1.067
10 C12 C C12 N N N 0 0.335 1.303 -0.12
11 C11 C C11 N N N 0 1.314 0.179 0.226
12 C30 C C30 N N N 0 2.737 0.615 -0.13
13 N13 N N13 N N N 0 3.674 -0.461 0.202
14 C31 C C31 N N N 0 5.019 -0.296 -0.031
15 N16 N N16 N N N 0 5.46 0.817 -0.547
16 N15 N N15 N N N 0 5.899 -1.306 0.28
17 H1 H H1 N N N 0 -2.51 3.87 0.513
18 H2 H H2 N N Y 0 -1.125 0.565 1.281
19 H3 H H3 N N N 0 -1.17 -0.308 -1.532
20 H4 H H4 N N N 0 -4.062 0.17 0.168
21 H5 H H5 N N N 0 -4.63 -1.317 0.708
22 H6 H H6 N N N 0 0.393 1.52 -1.187
23 H7 H H7 N N N 0 0.593 2.197 0.447
24 H8 H H8 N N N 0 1.256 -0.038 1.292
25 H9 H H9 N N N 0 1.056 -0.715 -0.342
26 H10 H H10 N N N 0 2.795 0.832 -1.196
27 H11 H H11 N N N 0 2.995 1.51 0.438
28 H12 H H12 N N N 0 3.346 -1.289 0.585
29 H13 H H13 N N N 0 6.41 0.933 -0.711
30 H15 H H15 N N N 0 5.571 -2.134 0.663
31 H16 H H16 N N N 0 6.848 -1.19 0.115



0X9 : Chemical Bonds

Total Number of Bonds: 30
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O15 C14 O C doub 1.208209 N N
2 O21 S18 O S doub 1.4208286 N N
3 C14 O16 C O sing 1.3425986 N N
4 C14 C13 C C sing 1.5066456 N N
5 C13 N17 C N sing 1.4651369 N N
6 C13 C12 C C sing 1.530049 N N
7 N19 S18 N S sing 1.6565477 N N
8 C11 C12 C C sing 1.5302068 N N
9 C11 C30 C C sing 1.5302813 N N
10 S18 N17 S N sing 1.6555102 N N
11 S18 O20 S O doub 1.420651 N N
12 N16 C31 N C doub 1.303651 N N
13 N13 C31 N C sing 1.3749688 N N
14 N13 C30 N C sing 1.4649127 N N
15 C31 N15 C N sing 1.3752167 N N
16 O16 H1 O H sing 0.966281 N N
17 C13 H2 C H sing 1.0893526 N N
18 N17 H3 N H sing 0.9706482 N N
19 N19 H4 N H sing 0.97023296 N N
20 N19 H5 N H sing 0.97033244 N N
21 C12 H6 C H sing 1.0903862 N N
22 C12 H7 C H sing 1.0896279 N N
23 C11 H8 C H sing 1.0894077 N N
24 C11 H9 C H sing 1.0901486 N N
25 C30 H10 C H sing 1.0894077 N N
26 C30 H11 C H sing 1.0909688 N N
27 N13 H12 N H sing 0.9694622 N N
28 N16 H13 N H sing 0.9710057 N N
29 N15 H15 N H sing 0.9694622 N N
30 N15 H16 N H sing 0.9701969 N N



0X9 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0X9 4gm5 Open in New Window Bound ligand 1 1